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ID: ALA4290660
Max Phase: Preclinical
Molecular Formula: C17H13FN2O
Molecular Weight: 280.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1
Standard InChI: InChI=1S/C17H13FN2O/c18-16-4-2-1-3-15(16)17-6-5-12(10-20-17)7-13-8-14(21)11-19-9-13/h1-6,8-11,21H,7H2
Standard InChI Key: YPHQQCHOXURQAH-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 19A1 6099 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 280.30 | Molecular Weight (Monoisotopic): 280.1012 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 5.54 | CX LogP: 3.50 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.64 |
References
| 1. Emmerich J, van Koppen CJ, Burkhart JL, Engeli RT, Hu Q, Odermatt A, Hartmann RW.. (2018) Accelerated skin wound healing by selective 11β-Hydroxylase (CYP11B1) inhibitors., 143 [PMID:29207342] [10.1016/j.ejmech.2017.11.018] |
Source
Source(1):